6,7-dihydroxy-6-methyl-2-(2-methylpropanoyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-carbaldehyde
| Internal ID | 9fa79c33-2555-4e03-8cea-484474ad7e9a |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 6,7-dihydroxy-6-methyl-2-(2-methylpropanoyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O5/c1-7(2)10(16)11-9(6-15)8-4-5-14(3,18)13(17)12(8)19-11/h6-8,12-13,17-18H,4-5H2,1-3H3 |
| InChI Key | SUDADFKUVQZYFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O5 |
| Molecular Weight | 268.30 g/mol |
| Exact Mass | 268.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | - | 0.7236 | 72.36% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6966 | 69.66% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8799 | 87.99% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.9715 | 97.15% |
| P-glycoprotein inhibitior | - | 0.8957 | 89.57% |
| P-glycoprotein substrate | - | 0.8210 | 82.10% |
| CYP3A4 substrate | + | 0.5460 | 54.60% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.7837 | 78.37% |
| CYP2C9 inhibition | - | 0.7775 | 77.75% |
| CYP2C19 inhibition | - | 0.7890 | 78.90% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | - | 0.7283 | 72.83% |
| CYP2C8 inhibition | - | 0.9308 | 93.08% |
| CYP inhibitory promiscuity | - | 0.9123 | 91.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5174 | 51.74% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9793 | 97.93% |
| Skin irritation | + | 0.5055 | 50.55% |
| Skin corrosion | - | 0.8205 | 82.05% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5746 | 57.46% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7054 | 70.54% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5163 | 51.63% |
| Acute Oral Toxicity (c) | III | 0.3736 | 37.36% |
| Estrogen receptor binding | + | 0.5895 | 58.95% |
| Androgen receptor binding | + | 0.5582 | 55.82% |
| Thyroid receptor binding | + | 0.7152 | 71.52% |
| Glucocorticoid receptor binding | + | 0.6808 | 68.08% |
| Aromatase binding | - | 0.8109 | 81.09% |
| PPAR gamma | - | 0.6289 | 62.89% |
| Honey bee toxicity | - | 0.8747 | 87.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9081 | 90.81% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.70% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.01% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.42% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.27% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.31% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.14% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.07% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85139183 |
| LOTUS | LTS0140677 |
| wikiData | Q104197654 |